Purchase of Departmental Beowulf Cluster for Computational Chemistry

购买计算化学系 Beowulf 集群

• 批准号: 0131132
• 负责人: Hai-Lung Dai
• 金额: $ 19万
• 依托单位: University of Pennsylvania
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-02-01 至 2005-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0131132&HistoricalAwards=false
• 关键词: Purchase; Departmental; Beowulf; Cluster; Computational

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Pennsylvania will acquire a Departmental Beowulf Cluster for Computational Chemistry. This equipment will enhance research in the following areas: a) polyborane catalysis and coordination chemistry (Sneddon); b) computational methods for combinatorial protein design and protein folding (Saven); c) computational methods in the development of ligands for asymmetric synthesis (Kozlowski); d) dynamics of water molecules in anion solvation shells (Klein); e) the role of structure and conformational change in biological electron and ion transport (Blasie); and f) correlating alloy chemistry with metallic glass formation (Rappe).A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a number of areas, including development of more efficient catalysts, biochemistry and materials sciences.

在化学研究仪器和设施（CRIF）计划的支持下，宾夕法尼亚大学化学系将获得一个用于计算化学的部门Beowulf集群。 该设备将加强以下领域的研究：a）聚硼烷催化和配位化学（Sneddon）; B）组合蛋白质设计和蛋白质折叠的计算方法（Saven）; c）开发不对称合成配体的计算方法（Kozlowski）; d）阴离子溶剂化壳层中水分子的动力学（Klein）; e）结构和构象变化在生物电子和离子传递中的作用（Blasie）;和f）将合金化学与金属玻璃形成相关联（Rappe）。一种快速，现代化的电脑工作站对满足研究部门的计算需求至关重要。这样的“计算机网络”也可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持并行处理的最先进应用的研究。 这些研究将在许多领域产生重大影响，包括开发更有效的催化剂、生物化学和材料科学。